Dear Dubbeldam,
I am trying to use the function: "ComputeDensityHistograms".
However, I couldn't find any output file from it. Could you tell me how could I use this function properly?
Besides, this function doesn't need to set commands such as "WriteDensityHistogramEvery" or "DensityHistogramSize", which is like the other histograms commands, since I didn't find any in this section of manual, am I correct?
Thanks a lot!
Kind regards
Haolong
I do not think there is a such a function. Always check the output file whether it corresponds to your input.
There is a setting "ComputeEnergyHistogram" or "ComputeDensityProfile3DVTKGrid".
I have also tried to use this function without sucess. This function is listed in the RASPA manual on page 30:
ComputeDensityHistograms [yesjno]
Sets whether or not to compute a density histogram for the current system. For example, during
adsorption it keeps track of the amount of molecules.
Is there a way to obtain this information without using VTK?
Anthony
This function writes out a VTK-file, a 3D histograms of the density. See the examples on Visualization.
You could also read this file yourself.